source: tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at@ 2034f3

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 2034f3 was 2034f3, checked in by Frederik Heber <heber@…>, 13 years ago

Added AtomInfo::charge along with getter and setter.
  • Property mode set to 100644
File size: 3.1 KB
Line 
1### copy molecule
2
3AT_SETUP([Molecules - Copy molecule])
4AT_KEYWORDS([molecules copy-molecule])
5
6file=test-copy.xyz
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
11
12file=tensid.data
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
14AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
15AT_CHECK([chmod u+w $file], 0)
16AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
17AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
18
19AT_CLEANUP
20
21
22AT_SETUP([Molecules - Copy molecule with Undo])
23AT_KEYWORDS([molecules copy-molecule undo])
24
25file=test-copy.xyz
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore])
30
31file=tensid.data
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
34AT_CHECK([chmod u+w $file], 0)
35AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
36AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data], 0, [ignore], [ignore])
37
38AT_CLEANUP
39
40
41AT_SETUP([Molecules - Copy molecule with Redo])
42AT_KEYWORDS([molecules copy-molecule redo])
43
44file=test-copy.xyz
45AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
46AT_CHECK([chmod u+w $file], 0)
47AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
48AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
49
50file=tensid.data
51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
52AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
53AT_CHECK([chmod u+w $file], 0)
54AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
55AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
56
57AT_CLEANUP
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